USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 40 HIS : no HD1:sc= -2.35! K(o=-2.3!,f=0.7) USER MOD Single : A 41 ASN : amide:sc= -6.08! C(o=-6.1!,f=-5.4!) USER MOD Single : A 44 GLN : amide:sc= -0.692 K(o=-0.69,f=-3!) USER MOD Single : A 45 HIS : no HD1:sc= -3.55! C(o=-3.6!,f=-10!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 33 2.245 2.425 14.926 1.00 0.00 C HETATM 2 O ACE A 33 3.215 2.302 14.204 1.00 0.00 O HETATM 3 CH3 ACE A 33 2.364 2.298 16.445 1.00 0.00 C HETATM 0 H1 ACE A 33 2.044 3.228 16.914 1.00 0.00 H new HETATM 0 H2 ACE A 33 1.732 1.481 16.792 1.00 0.00 H new HETATM 0 H3 ACE A 33 3.401 2.094 16.713 1.00 0.00 H new ATOM 7 N PHE A 34 1.062 2.672 14.432 1.00 0.00 N ATOM 8 CA PHE A 34 0.887 2.808 12.959 1.00 0.00 C ATOM 9 C PHE A 34 1.750 3.955 12.423 1.00 0.00 C ATOM 10 O PHE A 34 2.308 3.856 11.348 1.00 0.00 O ATOM 11 CB PHE A 34 -0.599 3.114 12.758 1.00 0.00 C ATOM 12 CG PHE A 34 -0.817 3.650 11.363 1.00 0.00 C ATOM 13 CD1 PHE A 34 0.035 3.257 10.324 1.00 0.00 C ATOM 14 CD2 PHE A 34 -1.867 4.539 11.108 1.00 0.00 C ATOM 15 CE1 PHE A 34 -0.162 3.753 9.031 1.00 0.00 C ATOM 16 CE2 PHE A 34 -2.065 5.036 9.813 1.00 0.00 C ATOM 17 CZ PHE A 34 -1.212 4.643 8.775 1.00 0.00 C ATOM 0 H PHE A 34 0.212 2.785 14.984 1.00 0.00 H new ATOM 0 HA PHE A 34 1.192 1.908 12.426 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.191 2.211 12.909 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -0.935 3.843 13.496 1.00 0.00 H new ATOM 0 HD1 PHE A 34 0.845 2.570 10.521 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -2.525 4.842 11.909 1.00 0.00 H new ATOM 0 HE1 PHE A 34 0.496 3.449 8.230 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -2.875 5.722 9.616 1.00 0.00 H new ATOM 0 HZ PHE A 34 -1.364 5.026 7.777 1.00 0.00 H new ATOM 27 N PRO A 35 1.838 5.008 13.191 1.00 0.00 N ATOM 28 CA PRO A 35 2.663 6.155 12.726 1.00 0.00 C ATOM 29 C PRO A 35 4.143 5.896 13.020 1.00 0.00 C ATOM 30 O PRO A 35 4.968 6.786 12.953 1.00 0.00 O ATOM 31 CB PRO A 35 2.145 7.340 13.533 1.00 0.00 C ATOM 32 CG PRO A 35 1.562 6.739 14.767 1.00 0.00 C ATOM 33 CD PRO A 35 1.074 5.363 14.402 1.00 0.00 C ATOM 0 HA PRO A 35 2.588 6.324 11.652 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.949 8.035 13.774 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.395 7.901 12.975 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.309 6.685 15.559 1.00 0.00 H new ATOM 0 HG3 PRO A 35 0.742 7.351 15.143 1.00 0.00 H new ATOM 0 HD2 PRO A 35 1.255 4.651 15.208 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.001 5.361 14.209 1.00 0.00 H new ATOM 41 N ARG A 36 4.483 4.677 13.345 1.00 0.00 N ATOM 42 CA ARG A 36 5.903 4.347 13.642 1.00 0.00 C ATOM 43 C ARG A 36 6.729 4.348 12.353 1.00 0.00 C ATOM 44 O ARG A 36 7.869 4.767 12.335 1.00 0.00 O ATOM 45 CB ARG A 36 5.849 2.943 14.240 1.00 0.00 C ATOM 46 CG ARG A 36 7.263 2.492 14.603 1.00 0.00 C ATOM 47 CD ARG A 36 7.204 1.124 15.281 1.00 0.00 C ATOM 48 NE ARG A 36 6.782 0.185 14.205 1.00 0.00 N ATOM 49 CZ ARG A 36 5.864 -0.711 14.444 1.00 0.00 C ATOM 50 NH1 ARG A 36 6.160 -1.781 15.131 1.00 0.00 N ATOM 51 NH2 ARG A 36 4.649 -0.537 13.998 1.00 0.00 N ATOM 0 H ARG A 36 3.834 3.894 13.417 1.00 0.00 H new ATOM 0 HA ARG A 36 6.369 5.068 14.314 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.215 2.937 15.126 1.00 0.00 H new ATOM 0 HB3 ARG A 36 5.406 2.248 13.526 1.00 0.00 H new ATOM 0 HG2 ARG A 36 7.880 2.439 13.706 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.729 3.219 15.268 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.174 0.844 15.693 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.494 1.123 16.108 1.00 0.00 H new ATOM 0 HE ARG A 36 7.211 0.242 13.281 1.00 0.00 H new ATOM 0 HH11 ARG A 36 7.109 -1.916 15.481 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.443 -2.482 15.318 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.417 0.300 13.463 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.932 -1.238 14.185 1.00 0.00 H new ATOM 65 N ILE A 37 6.162 3.878 11.274 1.00 0.00 N ATOM 66 CA ILE A 37 6.915 3.848 9.987 1.00 0.00 C ATOM 67 C ILE A 37 6.131 4.575 8.892 1.00 0.00 C ATOM 68 O ILE A 37 5.064 4.153 8.494 1.00 0.00 O ATOM 69 CB ILE A 37 7.068 2.363 9.646 1.00 0.00 C ATOM 70 CG1 ILE A 37 7.469 2.206 8.174 1.00 0.00 C ATOM 71 CG2 ILE A 37 5.740 1.645 9.887 1.00 0.00 C ATOM 72 CD1 ILE A 37 8.574 3.205 7.822 1.00 0.00 C ATOM 0 H ILE A 37 5.210 3.514 11.228 1.00 0.00 H new ATOM 0 HA ILE A 37 7.881 4.348 10.066 1.00 0.00 H new ATOM 0 HB ILE A 37 7.841 1.928 10.280 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.815 1.189 7.989 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.602 2.369 7.533 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.849 0.588 9.644 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.455 1.750 10.934 1.00 0.00 H new ATOM 0 HG23 ILE A 37 4.969 2.085 9.255 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.852 3.086 6.775 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.213 4.220 7.989 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.445 3.021 8.452 1.00 0.00 H new ATOM 84 N TRP A 38 6.656 5.665 8.403 1.00 0.00 N ATOM 85 CA TRP A 38 5.945 6.419 7.333 1.00 0.00 C ATOM 86 C TRP A 38 5.731 5.526 6.108 1.00 0.00 C ATOM 87 O TRP A 38 4.676 5.528 5.504 1.00 0.00 O ATOM 88 CB TRP A 38 6.857 7.598 6.992 1.00 0.00 C ATOM 89 CG TRP A 38 8.179 7.085 6.518 1.00 0.00 C ATOM 90 CD1 TRP A 38 9.289 6.978 7.282 1.00 0.00 C ATOM 91 CD2 TRP A 38 8.546 6.610 5.190 1.00 0.00 C ATOM 92 NE1 TRP A 38 10.316 6.467 6.509 1.00 0.00 N ATOM 93 CE2 TRP A 38 9.906 6.224 5.212 1.00 0.00 C ATOM 94 CE3 TRP A 38 7.838 6.479 3.980 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.541 5.723 4.074 1.00 0.00 C ATOM 96 CZ3 TRP A 38 8.476 5.976 2.835 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.824 5.599 2.883 1.00 0.00 C ATOM 0 H TRP A 38 7.546 6.066 8.698 1.00 0.00 H new ATOM 0 HA TRP A 38 4.959 6.755 7.655 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.397 8.216 6.221 1.00 0.00 H new ATOM 0 HB3 TRP A 38 6.994 8.231 7.869 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.362 7.247 8.325 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.260 6.291 6.854 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.798 6.767 3.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 11.581 5.433 4.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.924 5.879 1.912 1.00 0.00 H new ATOM 0 HH2 TRP A 38 10.309 5.212 1.999 1.00 0.00 H new ATOM 108 N LEU A 39 6.720 4.755 5.736 1.00 0.00 N ATOM 109 CA LEU A 39 6.559 3.862 4.552 1.00 0.00 C ATOM 110 C LEU A 39 5.318 2.994 4.729 1.00 0.00 C ATOM 111 O LEU A 39 4.791 2.445 3.781 1.00 0.00 O ATOM 112 CB LEU A 39 7.820 2.997 4.518 1.00 0.00 C ATOM 113 CG LEU A 39 7.890 2.253 3.183 1.00 0.00 C ATOM 114 CD1 LEU A 39 9.341 1.866 2.887 1.00 0.00 C ATOM 115 CD2 LEU A 39 7.031 0.989 3.260 1.00 0.00 C ATOM 0 H LEU A 39 7.628 4.706 6.199 1.00 0.00 H new ATOM 0 HA LEU A 39 6.435 4.422 3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.705 3.620 4.647 1.00 0.00 H new ATOM 0 HB3 LEU A 39 7.808 2.285 5.343 1.00 0.00 H new ATOM 0 HG LEU A 39 7.518 2.899 2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.389 1.336 1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.954 2.766 2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.715 1.220 3.682 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.080 0.458 2.310 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.403 0.344 4.056 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.997 1.264 3.469 1.00 0.00 H new ATOM 127 N HIS A 40 4.839 2.873 5.934 1.00 0.00 N ATOM 128 CA HIS A 40 3.626 2.052 6.164 1.00 0.00 C ATOM 129 C HIS A 40 2.382 2.884 5.851 1.00 0.00 C ATOM 130 O HIS A 40 1.295 2.362 5.713 1.00 0.00 O ATOM 131 CB HIS A 40 3.673 1.664 7.642 1.00 0.00 C ATOM 132 CG HIS A 40 2.605 0.643 7.915 1.00 0.00 C ATOM 133 ND1 HIS A 40 2.748 -0.687 7.553 1.00 0.00 N ATOM 134 CD2 HIS A 40 1.369 0.740 8.503 1.00 0.00 C ATOM 135 CE1 HIS A 40 1.625 -1.331 7.921 1.00 0.00 C ATOM 136 NE2 HIS A 40 0.752 -0.508 8.506 1.00 0.00 N ATOM 0 H HIS A 40 5.236 3.308 6.767 1.00 0.00 H new ATOM 0 HA HIS A 40 3.589 1.168 5.528 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.653 1.260 7.894 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.521 2.544 8.267 1.00 0.00 H new ATOM 0 HD2 HIS A 40 0.940 1.647 8.903 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.451 -2.385 7.762 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.169 -0.743 8.876 1.00 0.00 H new ATOM 144 N ASN A 41 2.538 4.176 5.719 1.00 0.00 N ATOM 145 CA ASN A 41 1.361 5.030 5.391 1.00 0.00 C ATOM 146 C ASN A 41 1.143 4.996 3.880 1.00 0.00 C ATOM 147 O ASN A 41 0.045 5.176 3.391 1.00 0.00 O ATOM 148 CB ASN A 41 1.719 6.451 5.839 1.00 0.00 C ATOM 149 CG ASN A 41 2.454 6.436 7.185 1.00 0.00 C ATOM 150 OD1 ASN A 41 3.066 7.419 7.552 1.00 0.00 O ATOM 151 ND2 ASN A 41 2.401 5.382 7.956 1.00 0.00 N ATOM 0 H ASN A 41 3.423 4.672 5.823 1.00 0.00 H new ATOM 0 HA ASN A 41 0.451 4.687 5.884 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.345 6.927 5.084 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.811 7.049 5.923 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.872 5.388 8.861 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.889 4.554 7.653 1.00 0.00 H new ATOM 158 N LEU A 42 2.190 4.752 3.136 1.00 0.00 N ATOM 159 CA LEU A 42 2.056 4.689 1.655 1.00 0.00 C ATOM 160 C LEU A 42 1.159 3.512 1.283 1.00 0.00 C ATOM 161 O LEU A 42 0.359 3.585 0.372 1.00 0.00 O ATOM 162 CB LEU A 42 3.476 4.459 1.131 1.00 0.00 C ATOM 163 CG LEU A 42 4.398 5.578 1.620 1.00 0.00 C ATOM 164 CD1 LEU A 42 5.817 5.330 1.100 1.00 0.00 C ATOM 165 CD2 LEU A 42 3.894 6.925 1.098 1.00 0.00 C ATOM 0 H LEU A 42 3.132 4.594 3.493 1.00 0.00 H new ATOM 0 HA LEU A 42 1.614 5.593 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.848 3.493 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.471 4.430 0.041 1.00 0.00 H new ATOM 0 HG LEU A 42 4.404 5.592 2.710 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.476 6.126 1.447 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.179 4.371 1.472 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.808 5.316 0.010 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.552 7.720 1.448 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.887 6.913 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.883 7.103 1.466 1.00 0.00 H new ATOM 177 N GLY A 43 1.292 2.428 1.993 1.00 0.00 N ATOM 178 CA GLY A 43 0.453 1.234 1.699 1.00 0.00 C ATOM 179 C GLY A 43 -1.014 1.563 1.982 1.00 0.00 C ATOM 180 O GLY A 43 -1.905 1.096 1.302 1.00 0.00 O ATOM 0 H GLY A 43 1.947 2.317 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.576 0.936 0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.773 0.391 2.311 1.00 0.00 H new ATOM 184 N GLN A 44 -1.272 2.364 2.980 1.00 0.00 N ATOM 185 CA GLN A 44 -2.685 2.718 3.298 1.00 0.00 C ATOM 186 C GLN A 44 -3.345 3.383 2.087 1.00 0.00 C ATOM 187 O GLN A 44 -4.522 3.220 1.842 1.00 0.00 O ATOM 188 CB GLN A 44 -2.606 3.697 4.469 1.00 0.00 C ATOM 189 CG GLN A 44 -4.022 4.022 4.950 1.00 0.00 C ATOM 190 CD GLN A 44 -3.962 5.092 6.042 1.00 0.00 C ATOM 191 OE1 GLN A 44 -2.895 5.536 6.418 1.00 0.00 O ATOM 192 NE2 GLN A 44 -5.072 5.526 6.573 1.00 0.00 N ATOM 0 H GLN A 44 -0.569 2.787 3.586 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.281 1.840 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.023 3.264 5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.095 4.609 4.162 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.628 4.374 4.115 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.501 3.122 5.335 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.968 5.154 6.258 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.044 6.238 7.303 1.00 0.00 H new ATOM 201 N HIS A 45 -2.591 4.129 1.327 1.00 0.00 N ATOM 202 CA HIS A 45 -3.176 4.798 0.131 1.00 0.00 C ATOM 203 C HIS A 45 -3.888 3.765 -0.745 1.00 0.00 C ATOM 204 O HIS A 45 -4.943 4.021 -1.292 1.00 0.00 O ATOM 205 CB HIS A 45 -1.986 5.404 -0.616 1.00 0.00 C ATOM 206 CG HIS A 45 -1.418 6.546 0.181 1.00 0.00 C ATOM 207 ND1 HIS A 45 -0.537 6.347 1.232 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.594 7.905 0.091 1.00 0.00 C ATOM 209 CE1 HIS A 45 -0.218 7.557 1.728 1.00 0.00 C ATOM 210 NE2 HIS A 45 -0.836 8.541 1.069 1.00 0.00 N ATOM 0 H HIS A 45 -1.598 4.304 1.482 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.911 5.557 0.400 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.221 4.645 -0.778 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.301 5.755 -1.599 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -2.225 8.404 -0.629 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.456 7.713 2.558 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.767 9.543 1.245 1.00 0.00 H new ATOM 218 N ILE A 46 -3.319 2.597 -0.879 1.00 0.00 N ATOM 219 CA ILE A 46 -3.965 1.546 -1.718 1.00 0.00 C ATOM 220 C ILE A 46 -5.363 1.233 -1.181 1.00 0.00 C ATOM 221 O ILE A 46 -6.311 1.104 -1.931 1.00 0.00 O ATOM 222 CB ILE A 46 -3.055 0.321 -1.597 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.657 0.660 -2.124 1.00 0.00 C ATOM 224 CG2 ILE A 46 -3.642 -0.830 -2.416 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.774 1.402 -3.457 1.00 0.00 C ATOM 0 H ILE A 46 -2.437 2.325 -0.445 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.084 1.860 -2.755 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.983 0.027 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.124 1.276 -1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.076 -0.253 -2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.996 -1.704 -2.331 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.635 -1.075 -2.039 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.714 -0.532 -3.462 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.778 1.641 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.289 0.771 -4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.338 2.323 -3.312 1.00 0.00 H new ATOM 237 N TYR A 47 -5.499 1.110 0.111 1.00 0.00 N ATOM 238 CA TYR A 47 -6.838 0.807 0.693 1.00 0.00 C ATOM 239 C TYR A 47 -7.890 1.753 0.109 1.00 0.00 C ATOM 240 O TYR A 47 -8.956 1.334 -0.299 1.00 0.00 O ATOM 241 CB TYR A 47 -6.682 1.037 2.196 1.00 0.00 C ATOM 242 CG TYR A 47 -7.967 0.665 2.899 1.00 0.00 C ATOM 243 CD1 TYR A 47 -8.213 -0.668 3.253 1.00 0.00 C ATOM 244 CD2 TYR A 47 -8.915 1.653 3.198 1.00 0.00 C ATOM 245 CE1 TYR A 47 -9.404 -1.012 3.905 1.00 0.00 C ATOM 246 CE2 TYR A 47 -10.105 1.309 3.850 1.00 0.00 C ATOM 247 CZ TYR A 47 -10.350 -0.023 4.204 1.00 0.00 C ATOM 248 OH TYR A 47 -11.523 -0.362 4.848 1.00 0.00 O ATOM 0 H TYR A 47 -4.742 1.206 0.788 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.165 -0.209 0.472 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.857 0.438 2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.437 2.081 2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -7.484 -1.431 3.023 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.727 2.681 2.925 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -9.593 -2.040 4.177 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -10.834 2.072 4.080 1.00 0.00 H new ATOM 0 HH TYR A 47 -12.068 0.442 4.981 1.00 0.00 H new ATOM 258 N GLU A 48 -7.598 3.024 0.060 1.00 0.00 N ATOM 259 CA GLU A 48 -8.583 3.990 -0.505 1.00 0.00 C ATOM 260 C GLU A 48 -8.807 3.704 -1.992 1.00 0.00 C ATOM 261 O GLU A 48 -9.909 3.795 -2.494 1.00 0.00 O ATOM 262 CB GLU A 48 -7.949 5.368 -0.313 1.00 0.00 C ATOM 263 CG GLU A 48 -7.831 5.675 1.181 1.00 0.00 C ATOM 264 CD GLU A 48 -7.292 7.095 1.368 1.00 0.00 C ATOM 265 OE1 GLU A 48 -6.903 7.695 0.379 1.00 0.00 O ATOM 266 OE2 GLU A 48 -7.276 7.558 2.497 1.00 0.00 O ATOM 0 H GLU A 48 -6.723 3.435 0.386 1.00 0.00 H new ATOM 0 HA GLU A 48 -9.555 3.920 -0.017 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -6.964 5.394 -0.779 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -8.554 6.130 -0.804 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -8.805 5.578 1.661 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.166 4.956 1.660 1.00 0.00 H new ATOM 273 N THR A 49 -7.768 3.353 -2.702 1.00 0.00 N ATOM 274 CA THR A 49 -7.925 3.059 -4.155 1.00 0.00 C ATOM 275 C THR A 49 -8.802 1.819 -4.351 1.00 0.00 C ATOM 276 O THR A 49 -9.578 1.736 -5.281 1.00 0.00 O ATOM 277 CB THR A 49 -6.507 2.798 -4.667 1.00 0.00 C ATOM 278 OG1 THR A 49 -5.680 3.912 -4.362 1.00 0.00 O ATOM 279 CG2 THR A 49 -6.542 2.583 -6.181 1.00 0.00 C ATOM 0 H THR A 49 -6.820 3.257 -2.339 1.00 0.00 H new ATOM 0 HA THR A 49 -8.405 3.878 -4.690 1.00 0.00 H new ATOM 0 HB THR A 49 -6.105 1.907 -4.185 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.771 3.744 -4.688 1.00 0.00 H new ATOM 0 HG21 THR A 49 -5.532 2.397 -6.546 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.175 1.726 -6.412 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.945 3.472 -6.666 1.00 0.00 H new ATOM 287 N TYR A 50 -8.683 0.856 -3.479 1.00 0.00 N ATOM 288 CA TYR A 50 -9.509 -0.377 -3.614 1.00 0.00 C ATOM 289 C TYR A 50 -10.549 -0.445 -2.493 1.00 0.00 C ATOM 290 O TYR A 50 -11.144 -1.475 -2.249 1.00 0.00 O ATOM 291 CB TYR A 50 -8.515 -1.533 -3.495 1.00 0.00 C ATOM 292 CG TYR A 50 -7.555 -1.496 -4.660 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.950 -1.988 -5.909 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.269 -0.968 -4.490 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.059 -1.952 -6.990 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.379 -0.933 -5.570 1.00 0.00 C ATOM 297 CZ TYR A 50 -5.773 -1.424 -6.820 1.00 0.00 C ATOM 298 OH TYR A 50 -4.895 -1.387 -7.883 1.00 0.00 O ATOM 0 H TYR A 50 -8.050 0.869 -2.679 1.00 0.00 H new ATOM 0 HA TYR A 50 -10.058 -0.405 -4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.966 -1.459 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -9.048 -2.484 -3.479 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.942 -2.395 -6.040 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.964 -0.588 -3.526 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.364 -2.331 -7.954 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.387 -0.527 -5.438 1.00 0.00 H new ATOM 0 HH TYR A 50 -4.047 -0.989 -7.594 1.00 0.00 H new ATOM 308 N GLY A 51 -10.774 0.645 -1.811 1.00 0.00 N ATOM 309 CA GLY A 51 -11.777 0.642 -0.708 1.00 0.00 C ATOM 310 C GLY A 51 -12.991 1.474 -1.124 1.00 0.00 C ATOM 311 O GLY A 51 -13.522 1.304 -2.202 1.00 0.00 O ATOM 0 H GLY A 51 -10.307 1.538 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -12.082 -0.380 -0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -11.336 1.051 0.201 1.00 0.00 H new HETATM 315 N NH2 A 52 -13.457 2.377 -0.305 1.00 0.00 N TER 318 NH2 A 52